9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one

C16H13BrFN3O2 — CID 163217844

IUPAC9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CCC1
InChIInChI=1S/C16H13BrFN3O2/c1-20-10-6-19-9-5-8(18)12(17)14-11(9)13(10)21(15(20)22)16(7-23-14)3-2-4-16/h5-6H,2-4,7H2,1H3
InChIKeyISJMAQZDIHXXLG-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.06
Rot. Bonds

About 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one

9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one (PubChem CID 163217844) has the molecular formula C16H13BrFN3O2 and a molecular weight of 378.20 g/mol. Its IUPAC name is 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
PubChem CID163217844
Molecular FormulaC16H13BrFN3O2
Molecular Weight378.20 g/mol
Exact Mass377.02
IUPAC Name9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CCC1
InChIInChI=1S/C16H13BrFN3O2/c1-20-10-6-19-9-5-8(18)12(17)14-11(9)13(10)21(15(20)22)16(7-23-14)3-2-4-16/h5-6H,2-4,7H2,1H3
InChIKeyISJMAQZDIHXXLG-UHFFFAOYSA-N
XLogP3.06
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The IUPAC name of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one (CID 163217844) is 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one.
What is the SMILES notation for 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The canonical SMILES for 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one is Cn1c(=O)n2c3c4c(c(Br)c(F)cc4ncc31)OCC21CCC1.
What is the InChIKey of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
The InChIKey is ISJMAQZDIHXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O2/c1-20-10-6-19-9-5-8(18)12(17)14-11(9)13(10)21(15(20)22)16(7-23-14)3-2-4-16/h5-6H,2-4,7H2,1H3.
What are the key properties of 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one?
9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one has a molecular weight of 378.20 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-fluoro-2-methylspiro[7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaene-5,1'-cyclobutane]-3-one is sourced from PubChem (CID 163217844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).